COMPND HMDB0300029 HETATM 1 C1 UNL 1 -13.608 4.366 -0.360 1.00 0.00 C HETATM 2 C2 UNL 1 -13.740 2.897 -0.118 1.00 0.00 C HETATM 3 C3 UNL 1 -13.062 2.059 -1.206 1.00 0.00 C HETATM 4 C4 UNL 1 -11.594 2.362 -1.278 1.00 0.00 C HETATM 5 C5 UNL 1 -10.835 1.639 -2.322 1.00 0.00 C HETATM 6 C6 UNL 1 -10.831 0.153 -2.266 1.00 0.00 C HETATM 7 O1 UNL 1 -12.126 -0.322 -2.362 1.00 0.00 O HETATM 8 C7 UNL 1 -10.183 -0.400 -1.044 1.00 0.00 C HETATM 9 C8 UNL 1 -9.886 -1.695 -0.936 1.00 0.00 C HETATM 10 C9 UNL 1 -9.245 -2.189 0.293 1.00 0.00 C HETATM 11 C10 UNL 1 -9.992 -3.327 0.927 1.00 0.00 C HETATM 12 O2 UNL 1 -11.071 -2.877 1.694 1.00 0.00 O HETATM 13 C11 UNL 1 -8.972 -4.051 1.744 1.00 0.00 C HETATM 14 C12 UNL 1 -7.621 -3.644 1.206 1.00 0.00 C HETATM 15 O3 UNL 1 -6.951 -2.820 2.141 1.00 0.00 O HETATM 16 C13 UNL 1 -7.883 -2.824 -0.002 1.00 0.00 C HETATM 17 C14 UNL 1 -6.855 -1.753 -0.241 1.00 0.00 C HETATM 18 C15 UNL 1 -5.542 -2.361 -0.510 1.00 0.00 C HETATM 19 O4 UNL 1 -5.455 -3.570 -0.586 1.00 0.00 O HETATM 20 C16 UNL 1 -4.317 -1.554 -0.685 1.00 0.00 C HETATM 21 C17 UNL 1 -3.036 -2.259 -0.829 1.00 0.00 C HETATM 22 C18 UNL 1 -2.841 -3.174 -1.978 1.00 0.00 C HETATM 23 C19 UNL 1 -1.424 -3.760 -1.853 1.00 0.00 C HETATM 24 C20 UNL 1 -0.423 -2.656 -1.910 1.00 0.00 C HETATM 25 O5 UNL 1 0.168 -2.475 -3.037 1.00 0.00 O HETATM 26 O6 UNL 1 -0.112 -1.851 -0.868 1.00 0.00 O HETATM 27 C21 UNL 1 0.809 -0.789 -0.830 1.00 0.00 C HETATM 28 C22 UNL 1 0.543 0.223 -1.888 1.00 0.00 C HETATM 29 O7 UNL 1 -0.810 0.654 -1.679 1.00 0.00 O HETATM 30 C23 UNL 1 1.403 1.455 -1.872 1.00 0.00 C HETATM 31 O8 UNL 1 1.281 2.126 -0.676 1.00 0.00 O HETATM 32 C24 UNL 1 1.848 1.914 0.547 1.00 0.00 C HETATM 33 O9 UNL 1 2.685 0.995 0.665 1.00 0.00 O HETATM 34 C25 UNL 1 1.475 2.749 1.730 1.00 0.00 C HETATM 35 C26 UNL 1 2.069 4.102 1.743 1.00 0.00 C HETATM 36 C27 UNL 1 3.565 4.150 1.805 1.00 0.00 C HETATM 37 C28 UNL 1 4.007 3.432 3.086 1.00 0.00 C HETATM 38 C29 UNL 1 5.486 3.554 3.281 1.00 0.00 C HETATM 39 C30 UNL 1 6.293 3.006 2.151 1.00 0.00 C HETATM 40 C31 UNL 1 7.806 3.214 2.474 1.00 0.00 C HETATM 41 C32 UNL 1 8.176 2.476 3.700 1.00 0.00 C HETATM 42 C33 UNL 1 8.063 1.013 3.729 1.00 0.00 C HETATM 43 C34 UNL 1 9.009 0.177 2.947 1.00 0.00 C HETATM 44 C35 UNL 1 9.064 0.449 1.509 1.00 0.00 C HETATM 45 C36 UNL 1 10.044 -0.493 0.756 1.00 0.00 C HETATM 46 C37 UNL 1 9.682 -1.904 0.802 1.00 0.00 C HETATM 47 C38 UNL 1 10.596 -2.911 0.273 1.00 0.00 C HETATM 48 C39 UNL 1 11.137 -3.062 -1.053 1.00 0.00 C HETATM 49 C40 UNL 1 12.109 -2.193 -1.679 1.00 0.00 C HETATM 50 C41 UNL 1 11.930 -0.778 -2.015 1.00 0.00 C HETATM 51 C42 UNL 1 10.758 -0.620 -2.966 1.00 0.00 C HETATM 52 C43 UNL 1 13.181 -0.419 -2.916 1.00 0.00 C HETATM 53 H1 UNL 1 -13.333 4.602 -1.418 1.00 0.00 H HETATM 54 H2 UNL 1 -14.549 4.919 -0.143 1.00 0.00 H HETATM 55 H3 UNL 1 -12.856 4.789 0.332 1.00 0.00 H HETATM 56 H4 UNL 1 -13.416 2.593 0.887 1.00 0.00 H HETATM 57 H5 UNL 1 -14.832 2.631 -0.174 1.00 0.00 H HETATM 58 H6 UNL 1 -13.215 1.007 -0.873 1.00 0.00 H HETATM 59 H7 UNL 1 -13.570 2.236 -2.169 1.00 0.00 H HETATM 60 H8 UNL 1 -11.135 2.298 -0.263 1.00 0.00 H HETATM 61 H9 UNL 1 -11.530 3.465 -1.524 1.00 0.00 H HETATM 62 H10 UNL 1 -9.765 2.000 -2.266 1.00 0.00 H HETATM 63 H11 UNL 1 -11.209 2.016 -3.321 1.00 0.00 H HETATM 64 H12 UNL 1 -10.292 -0.260 -3.174 1.00 0.00 H HETATM 65 H13 UNL 1 -12.458 -0.410 -3.295 1.00 0.00 H HETATM 66 H14 UNL 1 -9.942 0.260 -0.210 1.00 0.00 H HETATM 67 H15 UNL 1 -10.136 -2.331 -1.771 1.00 0.00 H HETATM 68 H16 UNL 1 -9.048 -1.394 1.030 1.00 0.00 H HETATM 69 H17 UNL 1 -10.346 -3.982 0.084 1.00 0.00 H HETATM 70 H18 UNL 1 -11.755 -2.551 1.054 1.00 0.00 H HETATM 71 H19 UNL 1 -9.031 -3.817 2.828 1.00 0.00 H HETATM 72 H20 UNL 1 -9.054 -5.166 1.584 1.00 0.00 H HETATM 73 H21 UNL 1 -6.966 -4.526 1.023 1.00 0.00 H HETATM 74 H22 UNL 1 -7.611 -2.186 2.561 1.00 0.00 H HETATM 75 H23 UNL 1 -7.980 -3.488 -0.887 1.00 0.00 H HETATM 76 H24 UNL 1 -6.859 -0.962 0.522 1.00 0.00 H HETATM 77 H25 UNL 1 -7.180 -1.233 -1.191 1.00 0.00 H HETATM 78 H26 UNL 1 -4.307 -0.817 0.176 1.00 0.00 H HETATM 79 H27 UNL 1 -4.444 -0.869 -1.578 1.00 0.00 H HETATM 80 H28 UNL 1 -2.254 -1.445 -0.943 1.00 0.00 H HETATM 81 H29 UNL 1 -2.697 -2.792 0.093 1.00 0.00 H HETATM 82 H30 UNL 1 -2.975 -2.724 -2.984 1.00 0.00 H HETATM 83 H31 UNL 1 -3.532 -4.031 -1.861 1.00 0.00 H HETATM 84 H32 UNL 1 -1.329 -4.300 -0.874 1.00 0.00 H HETATM 85 H33 UNL 1 -1.206 -4.463 -2.675 1.00 0.00 H HETATM 86 H34 UNL 1 1.853 -1.139 -0.827 1.00 0.00 H HETATM 87 H35 UNL 1 0.542 -0.260 0.157 1.00 0.00 H HETATM 88 H36 UNL 1 0.516 -0.197 -2.931 1.00 0.00 H HETATM 89 H37 UNL 1 -0.865 1.151 -0.819 1.00 0.00 H HETATM 90 H38 UNL 1 1.105 2.073 -2.750 1.00 0.00 H HETATM 91 H39 UNL 1 2.474 1.125 -1.998 1.00 0.00 H HETATM 92 H40 UNL 1 1.791 2.167 2.640 1.00 0.00 H HETATM 93 H41 UNL 1 0.346 2.824 1.789 1.00 0.00 H HETATM 94 H42 UNL 1 1.715 4.663 0.819 1.00 0.00 H HETATM 95 H43 UNL 1 1.655 4.637 2.653 1.00 0.00 H HETATM 96 H44 UNL 1 4.031 3.656 0.920 1.00 0.00 H HETATM 97 H45 UNL 1 3.920 5.191 1.797 1.00 0.00 H HETATM 98 H46 UNL 1 3.789 2.328 2.976 1.00 0.00 H HETATM 99 H47 UNL 1 3.469 3.843 3.944 1.00 0.00 H HETATM 100 H48 UNL 1 5.697 4.656 3.386 1.00 0.00 H HETATM 101 H49 UNL 1 5.730 3.064 4.257 1.00 0.00 H HETATM 102 H50 UNL 1 6.085 1.945 1.958 1.00 0.00 H HETATM 103 H51 UNL 1 6.098 3.564 1.235 1.00 0.00 H HETATM 104 H52 UNL 1 7.827 4.342 2.686 1.00 0.00 H HETATM 105 H53 UNL 1 8.309 3.067 1.547 1.00 0.00 H HETATM 106 H54 UNL 1 9.292 2.704 3.864 1.00 0.00 H HETATM 107 H55 UNL 1 7.697 2.905 4.621 1.00 0.00 H HETATM 108 H56 UNL 1 8.048 0.652 4.820 1.00 0.00 H HETATM 109 H57 UNL 1 7.002 0.703 3.397 1.00 0.00 H HETATM 110 H58 UNL 1 10.043 0.340 3.424 1.00 0.00 H HETATM 111 H59 UNL 1 8.770 -0.907 3.168 1.00 0.00 H HETATM 112 H60 UNL 1 8.086 0.475 1.040 1.00 0.00 H HETATM 113 H61 UNL 1 9.615 1.439 1.384 1.00 0.00 H HETATM 114 H62 UNL 1 9.877 -0.100 -0.314 1.00 0.00 H HETATM 115 H63 UNL 1 11.050 -0.205 1.040 1.00 0.00 H HETATM 116 H64 UNL 1 9.254 -2.217 1.809 1.00 0.00 H HETATM 117 H65 UNL 1 8.704 -2.019 0.161 1.00 0.00 H HETATM 118 H66 UNL 1 10.090 -3.943 0.593 1.00 0.00 H HETATM 119 H67 UNL 1 11.510 -2.982 1.035 1.00 0.00 H HETATM 120 H68 UNL 1 10.220 -3.084 -1.805 1.00 0.00 H HETATM 121 H69 UNL 1 11.495 -4.180 -1.207 1.00 0.00 H HETATM 122 H70 UNL 1 13.103 -2.216 -1.042 1.00 0.00 H HETATM 123 H71 UNL 1 12.511 -2.682 -2.659 1.00 0.00 H HETATM 124 H72 UNL 1 11.949 -0.082 -1.180 1.00 0.00 H HETATM 125 H73 UNL 1 9.943 -1.337 -2.801 1.00 0.00 H HETATM 126 H74 UNL 1 10.347 0.425 -2.872 1.00 0.00 H HETATM 127 H75 UNL 1 11.082 -0.724 -4.033 1.00 0.00 H HETATM 128 H76 UNL 1 13.365 -1.338 -3.490 1.00 0.00 H HETATM 129 H77 UNL 1 14.037 -0.200 -2.283 1.00 0.00 H HETATM 130 H78 UNL 1 12.865 0.373 -3.608 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 56 57 CONECT 3 4 58 59 CONECT 4 5 60 61 CONECT 5 6 62 63 CONECT 6 7 8 64 CONECT 7 65 CONECT 8 9 9 66 CONECT 9 10 67 CONECT 10 11 16 68 CONECT 11 12 13 69 CONECT 12 70 CONECT 13 14 71 72 CONECT 14 15 16 73 CONECT 15 74 CONECT 16 17 75 CONECT 17 18 76 77 CONECT 18 19 19 20 CONECT 20 21 78 79 CONECT 21 22 80 81 CONECT 22 23 82 83 CONECT 23 24 84 85 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 86 87 CONECT 28 29 30 88 CONECT 29 89 CONECT 30 31 90 91 CONECT 31 32 CONECT 32 33 33 34 CONECT 34 35 92 93 CONECT 35 36 94 95 CONECT 36 37 96 97 CONECT 37 38 98 99 CONECT 38 39 100 101 CONECT 39 40 102 103 CONECT 40 41 104 105 CONECT 41 42 106 107 CONECT 42 43 108 109 CONECT 43 44 110 111 CONECT 44 45 112 113 CONECT 45 46 114 115 CONECT 46 47 116 117 CONECT 47 48 118 119 CONECT 48 49 120 121 CONECT 49 50 122 123 CONECT 50 51 52 124 CONECT 51 125 126 127 CONECT 52 128 129 130 END